8INY
Crystal Structure of SARS-CoV-2 Main Protease (Mpro) K90R Mutant in Complex with Inhibitor ensitrelvir
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | DIAMOND BEAMLINE I04 |
Synchrotron site | Diamond |
Beamline | I04 |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2023-03-04 |
Detector | DECTRIS EIGER2 X 16M |
Wavelength(s) | 0.953740 |
Spacegroup name | C 1 2 1 |
Unit cell lengths | 96.351, 82.076, 51.476 |
Unit cell angles | 90.00, 114.70, 90.00 |
Refinement procedure
Resolution | 29.300 - 1.590 |
R-factor | 0.1919 |
Rwork | 0.191 |
R-free | 0.21480 |
Structure solution method | MOLECULAR REPLACEMENT |
RMSD bond length | 0.005 |
RMSD bond angle | 0.904 |
Data reduction software | autoPROC |
Data scaling software | XSCALE |
Phasing software | PHENIX |
Refinement software | PHENIX (V1.20) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 29.300 | 29.300 | 1.680 |
High resolution limit [Å] | 1.590 | 4.700 | 1.590 |
Rmerge | 0.042 | 0.029 | 0.538 |
Rmeas | 0.045 | 0.032 | 0.581 |
Number of reflections | 49187 | 1938 | 7810 |
<I/σ(I)> | 20 | ||
Completeness [%] | 99.5 | ||
Redundancy | 6.9 | ||
CC(1/2) | 0.999 | 0.999 | 0.943 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | EVAPORATION | 293 | 1.2%(3% w/v CHAPS, 3% w/v CHAPSO, 3% w/v Sodium glycocholate hydrate, 3% w/v Taurocholic acid sodium salt hydrate), 0.1M(Imidazole; MES monohydrate (acid))PH6.5, 30%(40% v/v PEG 500* MME; 20 % w/v PEG 20000) |